2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide

C21H35N3O — CID 121226052

IUPAC2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NC1CCCC[C@@H]1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18?,19-,20?/m0/s1
InChIKeyNOQGYEHQDWULFR-GPJFCIFZSA-N
MW345.53 g/mol
LogP3.31
Rot. Bonds7

About 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide

2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide (PubChem CID 121226052) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
PubChem CID121226052
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NC1CCCC[C@@H]1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18?,19-,20?/m0/s1
InChIKeyNOQGYEHQDWULFR-GPJFCIFZSA-N
XLogP3.31
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554298
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554320
(2S)-2-amino-N-[(1R,2R)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554322
2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 66567293
cis-(1S,2R)-2-N-benzyl-1-N-methyl-2-N-propan-2-ylcyclohexane-1,2-diamine
CID 96555697
(2S)-2-amino-N-[(1R,2R)-2-[benzyl(ethyl)amino]cyclohexyl]propanamide
CID 124831484
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
CID 66567247
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide
CID 96554628

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide (CID 121226052) is 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide is CC(C)C(N)C(=O)NC1CCCC[C@@H]1N(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is NOQGYEHQDWULFR-GPJFCIFZSA-N. The full InChI is InChI=1S/C21H35N3O/c1-15(2)20(22)21(25)23-18-12-8-9-13-19(18)24(16(3)4)14-17-10-6-5-7-11-17/h5-7,10-11,15-16,18-20H,8-9,12-14,22H2,1-4H3,(H,23,25)/t18?,19-,20?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide?
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 345.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 121226052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).